DMREF-A Combined Experiment and Simulation Approach to the Design of New Bulk Metallic Glasses

DMREF-A 新型大块金属玻璃设计的实验与模拟相结合的方法

• 批准号: 1332851
• 负责人: John Perepezko
• 金额: $ 155万
• 依托单位: University of Wisconsin-Madison
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2013
• 资助国家: 美国
• 起止时间: 2013-09-01 至 2018-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1332851&HistoricalAwards=false
• 关键词: DMREF; Combined; Experiment; Simulation; Approach

****Technical Abstract****This project supports development of a new, iterative alloy design methodology for bulk metallic glass (BMG) alloys that advances the objectives of the Materials Genome Initiative (MGI). This development requires a comprehensive approach, treating dynamics in the liquid, which are essential to the glass transition, and crystallization, which must be avoided to form a glass, on an equal footing, connected by the structure of the liquid and the glass. Achieving this goal requires the integration of experiments and simulations with tight feedback. The experiments include novel high-thermal-rate, high-throughput flash DSC to measure entire time-temperature-transformation curves and liquid fragility, and fluctuation electron microscopy (FEM) to measure new, otherwise inaccessible information about nanoscale structural order. Simulations include accelerated molecular dynamics to connect structure to liquid dynamics and crystallization along with the development and release of a new reverse structure determination software tool incorporating FEM data and ab initio Hamiltonians using genetic optimization and Bayesian statistics. The new methodology will be applied to develop new, bulkier Al-based metallic glasses, starting from the Al-Sm and Al-La systems, stabilized by minor alloying. A larger goal is to uncover fundamental new connections between composition, structure, atom dynamics, and crystallization; these will be used to create general, intuitive, cluster design rules to develop new BMGs.****Non-Technical Abstract****Bulk metallic glasses (BMGs) are alloys that can be cooled from the liquid without crystallization, resulting in a glassy, amorphous solid. Sufficiently stable BMGs can be processed like plastics if the temperature is held in the supercooled liquid region, resulting in net-shape, seamless forming of complicated shapes by blow molding and rapid fabrication of nanostructures across large areas by hard-mask imprinting. New applications include packaging, arterial stents, water purification, and miniature gears and springs. This project will develop a new methodology for discovering new BMG alloys using an iterative strategy of state-of-the-art experimental and computational tools that advances the objectives of the Materials Genome Initiative (MGI). The method requires the integration of experiments and simulations with tight feedback between the four investigators with complimentary expertise to provide new scientific insights. The novel integrated computational and experimental approach, combining structure up to the nanometer scale and the kinetics of both glass formation and crystallization, may be transformative in yielding a unique combination of tools and approaches that may lead to a general method to design new BMGs alloys for a variety of applications. This project supports the education of students and post-docs in combined experimental and computational materials research in a collaborative environment, and development of outreach materials and demonstrations for younger students and the general public.This award is funded by the Division of Materials Research (DMR) and the Division of Mathematical Sciences (DMS).

****技术摘要****该项目支持开发用于散装金属玻璃（BMG）合金的新的，迭代合金设计方法，该方法促进了材料基因组计划（MGI）的目标。这种开发需要一种全面的方法，可以处理液体中的动力学，这对于玻璃过渡至关重要，并且必须避免在相等的基础上形成玻璃，并通过液体和玻璃的结构连接。实现此目标需要将实验和模拟与紧张的反馈相结合。实验包括新型的高热速率，高通量闪光DSC，以测量整个时间温度转换曲线和液体脆弱性以及波动电子显微镜（FEM），以测量有关纳米级结构秩序的新的，否则难以访问的信息。模拟包括加速的分子动力学，以将结构连接到液体动力学和结晶，以及使用遗传优化和贝叶斯统计的新的反向结构确定软件工具的开发和释放。新方法将用于开发新的，较大的基于Al的金属眼镜，从Al-SM和Al-LA系统开始，通过次要合金稳定。一个更大的目标是发现组成，结构，原子动力学和结晶之间的基本新联系。这些将用于制定一般，直观的集群设计规则来开发新的BMG。****非技术抽象****散装金属眼镜（BMG）是可以从液体中冷却而不会结晶的合金，从而导致玻璃状，无晶的固体。如果温度保持在超冷的液体区域，可以像塑料一样处理足够稳定的BMG，从而通过吹塑成型和快速形成复杂形状的净形状，并通过硬掩蔽印刷来形成复杂形状。新应用包括包装，动脉支架，净水以及微型齿轮和弹簧。该项目将开发一种新的方法，用于使用最先进的实验和计算工具的迭代策略来发现新的BMG合金，从而促进材料基因组计划（MGI）的目标。该方法要求将实验和模拟与四位研究人员之间的反馈进行紧密反馈，并提供免费的专业知识，以提供新的科学见解。新型的集成计算方法和实验方法将结构结合到纳米尺度以及玻璃形成和结晶的动力学，可能是在产生独特的工具和方法的组合方面具有变化性的，这些工具和方法可能会导致为各种应用设计新的BMG合金。该项目支持在协作环境中结合实验和计算材料研究中的学生和邮政研究后的教育，并为年轻学生和公众开发外展材料和示范。该奖项由材料研究部（DMR）和数学科学部（DMS）（DMS）资助。

项目成果

Short-range order structure motifs learned from an atomistic model of a Zr50Cu45Al5 metallic glass

• DOI: 10.1016/j.actamat.2019.05.002
• 发表时间: 2019-01
• 期刊: Acta Materialia
• 影响因子: 9.4
• 作者: J. Maldonis;Arash Dehghan Banadaki;S. Patala;P. Voyles

StructOpt: A modular materials structure optimization suite incorporating experimental data and simulated energies

StructOpt：结合实验数据和模拟能量的模块化材料结构优化套件

• DOI: 10.1016/j.commatsci.2018.12.052
• 发表时间: 2019
• 期刊: Computational Materials Science
• 影响因子: 3.3
• 作者: Maldonis, Jason J.;Xu, Zhongnan;Song, Zhewen;Yu, Min;Mayeshiba, Tam;Morgan, Dane;Voyles, Paul M.
• 通讯作者: Voyles, Paul M.